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I.B.3. (II.A.2.)

All data (experiment and calculated) in the CCCBDB for C2H5F (fluoroethane)

Other names
Ethyl fluoride; Ethane, fluoro-; Monofluoroethane; fluoroethane;
INChI
InChI=1/C2H5F/c1-2-3/h2H2,1H3

An "x" indicates that data is available. A number indicates how many calculations have been completed.
Property Experiment Calculated Comparison
Energies
Entropies
Enthalpy 298.15K enthalpy of formation      
Enthalpy 0K enthalpy of formation      
Energy 0K   269  
Energy 298.15K   235  
Atomization Enthalpy 298.15K  214 
Atomization Enthalpy 0K  214 
Entropy (298.15K) entropy  195 
Entropy at any temperature   195  
Integrated Heat Capacity integrated heat capacity  195 
Heat Capacity (Cp) Heat capacity  195 
Nuclear Repulsion Energy   239  
HOMO-LUMO Energies HOMO energies   241  
Barriers to Internal Rotation internal rotation x14x
Geometries Cartesians x228  
Internal Coordinates bond lengths bond angles x228x
Products of moments of inertia moments of inertia x234x
Rotational Constants rotational constants x241x
Point Group  241 
Vibrations Vibrational Frequencies vibrations x239x
Vibrational Intensities  230 
Zero-point energies  239 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   148  
Dipole dipole x153x
Quadrupole quadrupole x150x
Polarizability polarizability  149 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   5  
Conformations   1